2-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]-N-(4-nitrophenyl)acetamide

C13H13N5O3S — CID 6411180

IUPAC2-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]-N-(4-nitrophenyl)acetamide
SMILESCc1nnc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nc1C
InChIInChI=1S/C13H13N5O3S/c1-8-9(2)16-17-13(14-8)22-7-12(19)15-10-3-5-11(6-4-10)18(20)21/h3-6H,7H2,1-2H3,(H,15,19)
InChIKeyVUMWMPNXSCQGDA-UHFFFAOYSA-N
MW319.35 g/mol
LogP2.13
Rot. Bonds5

About 2-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]-N-(4-nitrophenyl)acetamide

2-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]-N-(4-nitrophenyl)acetamide (PubChem CID 6411180) has the molecular formula C13H13N5O3S and a molecular weight of 319.35 g/mol. Its IUPAC name is 2-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]-N-(4-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]-N-(4-nitrophenyl)acetamide
PubChem CID6411180
Molecular FormulaC13H13N5O3S
Molecular Weight319.35 g/mol
Exact Mass319.07
IUPAC Name2-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]-N-(4-nitrophenyl)acetamide
SMILESCc1nnc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nc1C
InChIInChI=1S/C13H13N5O3S/c1-8-9(2)16-17-13(14-8)22-7-12(19)15-10-3-5-11(6-4-10)18(20)21/h3-6H,7H2,1-2H3,(H,15,19)
InChIKeyVUMWMPNXSCQGDA-UHFFFAOYSA-N
XLogP2.13
TPSA110.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.35
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 6413593
methyl 4-[[2-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]benzoate
CID 6404280
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-nitrophenyl)acetamide
CID 2962670
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(4-nitrophenyl)acetamide
CID 5126954
N-(4-methylphenyl)-2-[2-(4-nitroanilino)-2-oxoethyl]sulfanylacetamide
CID 55363585
N-[4-[[2-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]-2-methylphenyl]propanamide
CID 6404281
N-[4-[[2-(4-nitrophenyl)sulfanylacetyl]amino]phenyl]propanamide
CID 55788390
N-(4-nitrophenyl)-2-phenylsulfanylacetamide
CID 3879245
2-[[5-[(3-methylanilino)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 3131967
2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-nitrophenyl)acetamide
CID 2927694
2-(4-hydroxyphenyl)sulfanyl-N-(4-nitrophenyl)acetamide
CID 61032368
N-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]-2-(4-nitrophenyl)sulfanylacetamide
CID 55810922

Frequently Asked Questions

What is the IUPAC name of 2-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]-N-(4-nitrophenyl)acetamide?
The IUPAC name of 2-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]-N-(4-nitrophenyl)acetamide (CID 6411180) is 2-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]-N-(4-nitrophenyl)acetamide.
What is the SMILES notation for 2-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]-N-(4-nitrophenyl)acetamide?
The canonical SMILES for 2-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]-N-(4-nitrophenyl)acetamide is Cc1nnc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nc1C.
What is the InChIKey of 2-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]-N-(4-nitrophenyl)acetamide?
The InChIKey is VUMWMPNXSCQGDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O3S/c1-8-9(2)16-17-13(14-8)22-7-12(19)15-10-3-5-11(6-4-10)18(20)21/h3-6H,7H2,1-2H3,(H,15,19).
What are the key properties of 2-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]-N-(4-nitrophenyl)acetamide?
2-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]-N-(4-nitrophenyl)acetamide has a molecular weight of 319.35 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]-N-(4-nitrophenyl)acetamide is sourced from PubChem (CID 6411180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).